ethyl 2-[4-[3-[[(2-nitrophenyl)-(1-phenylethyl)carbamoyl]amino]phenyl]sulfanylphenyl]acetate

C31H29N3O5S — CID 154197880

IUPACethyl 2-[4-[3-[[(2-nitrophenyl)-(1-phenylethyl)carbamoyl]amino]phenyl]sulfanylphenyl]acetate
SMILESCCOC(=O)Cc1ccc(Sc2cccc(NC(=O)N(c3ccccc3[N+](=O)[O-])C(C)c3ccccc3)c2)cc1
InChIInChI=1S/C31H29N3O5S/c1-3-39-30(35)20-23-16-18-26(19-17-23)40-27-13-9-12-25(21-27)32-31(36)33(22(2)24-10-5-4-6-11-24)28-14-7-8-15-29(28)34(37)38/h4-19,21-22H,3,20H2,1-2H3,(H,32,36)
InChIKeyPDFJNAPXPDIOJE-UHFFFAOYSA-N
MW555.66 g/mol
LogP7.65
Rot. Bonds10

About ethyl 2-[4-[3-[[(2-nitrophenyl)-(1-phenylethyl)carbamoyl]amino]phenyl]sulfanylphenyl]acetate

ethyl 2-[4-[3-[[(2-nitrophenyl)-(1-phenylethyl)carbamoyl]amino]phenyl]sulfanylphenyl]acetate (PubChem CID 154197880) has the molecular formula C31H29N3O5S and a molecular weight of 555.66 g/mol. Its IUPAC name is ethyl 2-[4-[3-[[(2-nitrophenyl)-(1-phenylethyl)carbamoyl]amino]phenyl]sulfanylphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[3-[[(2-nitrophenyl)-(1-phenylethyl)carbamoyl]amino]phenyl]sulfanylphenyl]acetate
PubChem CID154197880
Molecular FormulaC31H29N3O5S
Molecular Weight555.66 g/mol
Exact Mass555.18
IUPAC Nameethyl 2-[4-[3-[[(2-nitrophenyl)-(1-phenylethyl)carbamoyl]amino]phenyl]sulfanylphenyl]acetate
SMILESCCOC(=O)Cc1ccc(Sc2cccc(NC(=O)N(c3ccccc3[N+](=O)[O-])C(C)c3ccccc3)c2)cc1
InChIInChI=1S/C31H29N3O5S/c1-3-39-30(35)20-23-16-18-26(19-17-23)40-27-13-9-12-25(21-27)32-31(36)33(22(2)24-10-5-4-6-11-24)28-14-7-8-15-29(28)34(37)38/h4-19,21-22H,3,20H2,1-2H3,(H,32,36)
InChIKeyPDFJNAPXPDIOJE-UHFFFAOYSA-N
XLogP7.65
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.66
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-[[(2-nitrophenyl)-(1-phenylethyl)carbamoyl]amino]phenyl]sulfanylphenyl]acetate?
The IUPAC name of ethyl 2-[4-[3-[[(2-nitrophenyl)-(1-phenylethyl)carbamoyl]amino]phenyl]sulfanylphenyl]acetate (CID 154197880) is ethyl 2-[4-[3-[[(2-nitrophenyl)-(1-phenylethyl)carbamoyl]amino]phenyl]sulfanylphenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[3-[[(2-nitrophenyl)-(1-phenylethyl)carbamoyl]amino]phenyl]sulfanylphenyl]acetate?
The canonical SMILES for ethyl 2-[4-[3-[[(2-nitrophenyl)-(1-phenylethyl)carbamoyl]amino]phenyl]sulfanylphenyl]acetate is CCOC(=O)Cc1ccc(Sc2cccc(NC(=O)N(c3ccccc3[N+](=O)[O-])C(C)c3ccccc3)c2)cc1.
What is the InChIKey of ethyl 2-[4-[3-[[(2-nitrophenyl)-(1-phenylethyl)carbamoyl]amino]phenyl]sulfanylphenyl]acetate?
The InChIKey is PDFJNAPXPDIOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O5S/c1-3-39-30(35)20-23-16-18-26(19-17-23)40-27-13-9-12-25(21-27)32-31(36)33(22(2)24-10-5-4-6-11-24)28-14-7-8-15-29(28)34(37)38/h4-19,21-22H,3,20H2,1-2H3,(H,32,36).
What are the key properties of ethyl 2-[4-[3-[[(2-nitrophenyl)-(1-phenylethyl)carbamoyl]amino]phenyl]sulfanylphenyl]acetate?
ethyl 2-[4-[3-[[(2-nitrophenyl)-(1-phenylethyl)carbamoyl]amino]phenyl]sulfanylphenyl]acetate has a molecular weight of 555.66 g/mol, XLogP of 7.65, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-[[(2-nitrophenyl)-(1-phenylethyl)carbamoyl]amino]phenyl]sulfanylphenyl]acetate is sourced from PubChem (CID 154197880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).